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Quantum Chemistry Wiki
Who We Are This is the wiki of the IRS group from University College London (UCL) who are researchers in Quantum Chemistry (also called Molecular Quantum Mechanics). Our task is to gain a better understanding of Quantum Chemistry and its application in the real world. Our group consists of six people, with Georgia being a team leader. Five of us are undergraduate students with interests in general science who chose to have Quantum Chemistry as our topic for our Interdisciplinary Research Project (IRS). We will be learning more about the world of quantum chemistry and presenting what we found through this wikia and other means, such as videos or posters. Georgia : I am the team leader and I am currently in the second year of my PhD, which is focused on the study of the photo-activated chromophores using Quantum Dynamics Simulations. I am from Greece but I live more than three years in UK. In my free time I love traveling, knitting and playing tennis. Tumen : The Natural Science student at his first year, who refers to himself as a third person. Plans to fly to space, if the conditions allow. Born in Russia with thick Buryatian blood flowing through him. First time in UK and really wants to do archery and athletics. Sitan : I am also a year one Natural Science student. I come from China and first year in London. I am keen on plants and basketball. And I want to nurture a garden. Hugo : I am a first year Natural Sciences student from the UK studying chemistry, physics and maths - though I am interested in quantum mechanics especially. In my free time I enjoy debating, playing tennis and badminton. Theo: First year Natural science student from London but my family is from France. I study chemistry, physics and maths, I plan to specialise myself in astrophysics. In my free time I play video games, volleyball and do indoor climbing. Alex: First year Natural Sciences student, living in London. I am studying physics, maths and statistics. I am also interested in computer science and philosophy and would like to try and merge these interests in my academic work over time. In my free time I enjoy rowing, cooking and athletics. Fitzroy: I am a first year Natural Sciences student. Part of the Nigerian diaspora, I've been born and raised in London. What gives me greatest satisfaction is learning for its own sake - broadly defined: "enjoying the ride". What We Do We study the interdisciplinary field of Quantum Chemistry, also known as Molecular Quantum Mechanics, that lies at the intersection of chemistry, physics, applied mathematics, and computer science. Quantum Chemistry uses results of theoretical Chemistry incorporated into efficient computer programmes to calculate structure and properties of molecules. We aim to research some of the scientific applications such as Drug Design, Quantum Dots and Protein Folding Games. Key Concepts Quantum Modern media and cinematography likes to push around this word in order to progress their plot in sci-fi direction. However the word is actually used in order to describe something on atomic and subatomic level. William Hurley, a scientific serial entrepreneur, recently penned an article discussing the greater role that quantum computing will play compared with AI in driving innovation in the 21st century "space race": (https://techcrunch.com/2018/11/17/quantum-computing-not-ai-will-define-our-future/?guccounter=1) Interdisciplinary ''' Why do we have to bring in all these different subjects together in Quantum Chemistry? Why can't we just, in the manner of the ''Physicist ''in the xkcd comic, just model the system as a spherical cow (https://en.wikipedia.org/wiki/Spherical_cow) and add some correction terms here and there? Just what is the fuss all about here? '''Complexity In the 1980s, an intriguing new class of phenomena was discovered independently by biologists, geologists, sociologists, chemists, mathematicians (just to name a few disciplines)... a special class of complex behaviour that resisted the reductionist, "spherical cow" type of approach satirized above. In the seminal 1994 text Nonlinear Dynamics and Chaos, ''Strogatz provides a compact visual description of the problem: As Figure 4 shows, there are two main dimensions of complexity: the number of variables in the system being investigated, and whether the behavior is ''linear ''or ''non-linear. Linearity '''means '''the whole IS the sum of its parts If you prove the system you're investigating is linear, then the problem is very straightforward. Just open up the 'standard' mathematics tool-box - linear algebra, linear differential equations and analysis - and your problem is mostly solved. And with contemporary advances in computing power which are very good at exploiting this linear property, very good answers can be obtained in seconds! Non-linearity '''means '''the whole IS NOT the sum of its parts Now look carefully to the bottom-right of Figure 4 - look to what Strogatz' ominously calls "The Frontier"! In that region, everything discussed above will not work. In fact, pretty often the answers will be not even wrong (https://en.wikipedia.org/wiki/Not_even_wrong). So, physicists, ''when entering the Frontier, forget your spherical cows! '''Number of variables' As a person of great wisdom once said: "hell lies within the interaction terms"! The more things there are, the more ways they can combine and interact, which makes your problem grow in size. But if they combine and interact in a non-linear fashion, not only can we not up the 'standard' mathematics tool-box, very often there isn't even any hope of getting the Platonic ideal of mathematics: a closed-form solution. And even if you did manage to obtain a way to generate the closed-form solution, how long would it take? Remember that the problem grows in size with non-linearity and the number of variables. The problem could very easily take millions of years to solve in closed-form, with present computational power. For a real-life example: consider the task of washing up dishes. Situation 1: "one person, one kitchen". Situation 2: "100 trillion people, one kitchen". Which kitchen would you prefer to use? In the world of non-linear complex systems, approximation is Sovereign. Time to get acquainted with a new tool-box: 'Numerical Methods' (the mathematics of approximation). You'll be using it.... a lot. To summarise these three key concepts (linearity, non-linearity and number of variables) above with reference to Quantum Chemistry, consider Paul Dirac's quote on the topic: "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation" The frontier What's the ultimate non-linear complex system? You're using it right now. It's called Life. Quantum Chemistry lies within this Frontier too. As a non-linear complex system, we have to bring in multiple layers of understanding: yes, abstract thinking (mathematics, logic, computing, physics), but functional and systems thinking (chemistry, biology, engineering), and even the humanities and social sciences (you won't be able to do much alone, so how do we effectively and ethically collaborate?) in order to make progress. In Quantum Chemistry, an interdisciplinary approach is crucial. So perhaps, if we play our cards right, not only may we open up great new possibilities in the a''cademy: mathematics, computing, the physical, biological and social sciences; not only might we open up great new possibilities in s''ociety ''through engineering, healthcare and technology... along the way, we might get that little bit closer to understanding Nature's profound mysteries! Applications Quantum Chemistry has applications in many fields notably inorganic and organic chemistry because we can model a molecule to test it's uses. We can thus use it to improve our knowledge of biology, medicine, materials and engineering. Nano-particles could be made to bind to a certain type of tissue thanks to different structures that can bond with cell receptors (eg. cancerous cells). Once the cancerous are immobilised we can identify them using MRI and eliminate them easily. Further, lithium batteries could be powered up to 5 V by using different materials that have properties which reveal themselves thanks to simulation - a huge improvement compared to the current average of 3.6 V. Drugs that extremely targeted to a specific receptor can be simulated then made with more efficiency. An overall boost in efficiency of scientific method, due to shifting of the workplace into the virtual plane.We can use computers to create molecules that serve our various needs in more specific ways. Video Introduction to Quantum Chemistry These videos are quite good to gain familiarity with the world of quantum chemistry. The URL for a full playlist is (https://www.youtube.com/watch?v=HC81oYe43DI&index=1&list=PLm8ZSArAXicL3jKr_0nHHs5TwfhdkMFhh) Videos were made by a content creator TMP Chem at youtube channel (https://www.youtube.com/channel/UC3dZQdfv67X49cZkoXWYSwQ) Pictures, Sounds and Tweets Do you like cool images and exciting sounds? There's plenty of podcasts, visual media and social media - built by people working in the field of Quantum Chemistry. For a gentler yet engaging introduction to the field, explore the selection of resources below. David Ormrod Morley and Timothy Burton, PhD candidates in the ''Theory and Modelling in Chemical Sciences Doctoral Training Centre at the University of Oxford, co-host the Theoretically Speaking ''podcast, which follows their work in Quantum Chemistry, as well as interviews with leading researchers in the field. All the material is very accessible, not assuming any prior specialist knowledge of mathematics, science or computing. Do follow them on Soundcloud, Instagram or Twitter! https://twitter.com/TheoryPod https://soundcloud.com/theoreticallyspeaking https://www.instagram.com/theoreticallyspeakingpodcast/?hl=en MOOCs (Massive open online course) and Interactive Tutorials on Quantum Chemistry These MOOCs and interactive notebooks provide a hands-on way to learn more about Quantum Chemistry. They're all free! ''The Quantum World by Alán Aspuru-Guzik, Professor of Chemistry at Harvard University, on the edX platform. (https://www.edx.org/course/quantum-world-harvardx-chem160x) Explorations ''in Molecular Quantum Mechanics In this series of articles, we will share stories events, talks and journal articles in the frontier of research in Quantum Chemistry (Molecular Quantum Mechanics). Accessible to people of specialist scientific background and those with none: we will use a range of communication methods to captivate, engage and inform 'you', the reader. This series will illuminate the wonder and excitement of each novel development. But not before crashing back down to earth, to unveil the everyday impact these frontier discoveries will have, have had, or are already having, in our daily lives.We invite you to join us. ''Light Heat Visiting Science Past events On Tuesday 20 November 2018, members of our group sat in the joint journal clubs, listening to presentations from the research groups of Professor Fielding and Professor Worth. The first talk was by a member of Professor Fielding's Group. Alison Henley presented her research on Anion Photoelectron Spectroscopy The second talk was by Professor Worth, who gave an overview of specialist techniques in computational quantum chemistry. Future events On the 12 December 2018, we will attend the conference run by the Faraday Division, the Physical, Theoretical and Computational branch of the Royal Society of Chemistry. The topic of the conference is entitled 'Chemistry Software Tools'. ''Speakers include David Ormrod Morley, PhD candidate in Theoretical Chemistry at the University of Oxford and host of the ''Theoretically Speaking ''podcast. References # Khatib, F. et al. (2011). Algorithm discovery by protein folding game players.'' Proceedings of the National Academy of Sciences, 108(47) 18949-18953; doi: 10.1073/pnas.1115898108, (http://www.pnas.org/content/108/47/18949) # Tantillo, D. J. (2013). Walking in the woods with quantum chemistry–applications of quantum chemical calculations in natural products research. Natural product reports, 30(8), 1079-1086, (https://pubs.rsc.org/en/content/articlehtml/2013/np/c3np70028c) # Grotendorst, J. (2000). Modern methods and algorithms of quantum chemistry. John von Neumann Institute for Computing, (''https://juser.fz-juelich.de/record/44658/files/Band_3_Winterschule.pdf)'' # Goh, G. B., Hodas, N. O., & Vishnu, A. (2017). Deep learning for computational chemistry. Journal of computational chemistry, 38(16), 1291-1307, doi: https://doi.org/10.1002/jcc.24764 (https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.24764) # Atkins, P. W., & Friedman, R. S. (2010), Molecular Quantum Mechanics, Oxford University Press Latest activity Below is an infographic we have produced to introduce the applications of quantum chemistry: key